Geometry & MOs

Info

ID:

12953

PubChem CID:

219079

Reduced:

Cl2O6N9C45H57 (1)

Stoich.:

A2B6C9D45E57 (1)

Weight, g/mol:

889.380886

ΔHf, kcal/mol:

-241.85

Dipole, Da:

7.9

IP(EA), eV:

 -8.75(-0.73)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-2-aminopropanoyl]hexanamide;dihydrochloride

Drug info:

PubChemData

Smile

C[C@H](C(=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@@H](C)NC(=O)[C@@H](CC4=CC5=CC=CC=C5C=C4)N)N.Cl.Cl

DOS

IR

Vibrations